Studies on new hydrolysate of aconitine using HPLC-MS (n) and quantum chemistry calculation
Tan, P.; Liu, Y.; Guan, J.; Li, F.; Dong, L.; Qiao, Y.
Zhongguo Zhong Yao Za Zhi 36(15): 2099-2101
2011
ISSN/ISBN: 1001-5302 PMID: 22066448 Document Number: 653524
To study the new hydrolysate of aconitine using HPLC-MS(n) and quantum chemistry calculation. The HPLC method was applied in gradient elution program and the mass spectrometry was in positive ion mode. Geometries of the possible hydrolysates were optimized at DFT/6-31G(d) level. The new hydrolysate was found and its protonated molecularions was at m/z 482. The quantum chemistry calculation results show that the product of elimination reations at C8 and C15 got the lowest energy conformation. The compound at m/z 482 was decluced to be the hydrolysate of carbony at C15. Delydration aconine was detected for the first time and the new hydrolysis pathways of aconitine in water were deduced.